Gardenoin B
PubChem CID: 44627502
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| Compound Synonyms | gardenoin B, methyl 3-((1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-((2R)-1-(4-methylfuran-2-yl)propan-2-yl)-5-methylidene-6-oxo-7-oxapentacyclo(8.7.0.01,3.04,8.011,15)heptadecan-3-yl)propanoate, methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate, CHEMBL1087270 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C31H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSIGSTVCMUBHQD-PDRQEGEBSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -5.887 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.003 |
| Compound Name | Gardenoin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.09634417777778 |
| Inchi | InChI=1S/C31H42O5/c1-18-13-21(35-16-18)14-19(2)22-7-9-29(5)24-15-23-26(20(3)27(33)36-23)31(10-8-25(32)34-6)17-30(24,31)12-11-28(22,29)4/h13,16,19,22-24,26H,3,7-12,14-15,17H2,1-2,4-6H3/t19-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1 |
| Smiles | CC1=COC(=C1)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@@H]6[C@H]([C@]4(C5)CCC(=O)OC)C(=C)C(=O)O6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients